(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide

C24H23N3O2S — CID 19206775

About (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19206775) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
• PubChem CID: 19206775
• Molecular Formula: C24H23N3O2S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.15
• IUPAC Name: (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
• SMILES: CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1
• InChI: InChI=1S/C24H23N3O2S/c1-4-11-29-22-8-6-5-7-19(22)13-20(14-25)23(28)27-24-26-21(15-30-24)18-10-9-16(2)17(3)12-18/h5-10,12-13,15H,4,11H2,1-3H3,(H,26,27,28)/b20-13+
• InChIKey: SHDKRFWYLPHRME-DEDYPNTBSA-N
• XLogP: 5.76
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide (CID 19206775) is (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1.

What is the InChIKey of (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide?

The InChIKey is SHDKRFWYLPHRME-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-4-11-29-22-8-6-5-7-19(22)13-20(14-25)23(28)27-24-26-21(15-30-24)18-10-9-16(2)17(3)12-18/h5-10,12-13,15H,4,11H2,1-3H3,(H,26,27,28)/b20-13+.

What are the key properties of (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide?

(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 417.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19206775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).